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CHEMDIV-ZINC06818125

 MMsINC code: MMs01041655
Type: Neutral
Formula: C14H15N5O2S
SMILES:   S1c2n(N=C1NC(=O)c1cc(OC)ccc1)c(nn2)CCC
InChI:   InChI=1/C14H15N5O2S/c1-3-5-11-16-17-14-19(11)18-13(22-14)15-12(20)9-6-4-7-10(8-9)21-2/h4,6-8H,3,5H2,1-2H3,(H,15,18,20)

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Potential Energy
Epot(MMFF94)=73.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -4.40375  SlogP: 1.89397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135332  Sterimol/B1: 2.42781  Sterimol/B2: 2.48283  Sterimol/B3: 3.12985
  Sterimol/B4: 6.96306  Sterimol/L: 18.8716 
 
 Surface and Volume Properties
  Accessible surface: 554.824  Positive charged surface: 341.178  Negative charged surface: 213.646  Volume: 282.25
  Hydrophobic surface: 389.124  Hydrophilic surface: 165.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.